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892 Commits

Author SHA1 Message Date
Axel Kohlmeyer 9a5b7141af
move MPI compilation variable definitions workaround to MPI4WIN.cmake 2020-04-26 00:14:27 -04:00
Axel Kohlmeyer e5360bb68a
Merge remote-tracking branch 'github/cmake_latte_link_fix' into collected-small-changes 2020-04-25 23:07:58 -04:00
Axel Kohlmeyer 758a27c1e7
update MPI detection and handling of MPI to not automatically assume that a windows target means cross-compiling 2020-04-25 22:06:36 -04:00
Christoph Junghans 7fd50045fe USER-PLUMED: remove unused defines 2020-04-25 10:16:58 -06:00
Christoph Junghans 5308b00c7b
Update LATTE.cmake 2020-04-25 07:28:16 -06:00
Christoph Junghans bac681b9dc cmake: fix linkage against external latte 2020-04-24 20:51:58 -06:00
Axel Kohlmeyer 72ff0dd87d
Merge pull request #2004 from stanmoore1/kk_3.1 
Update Kokkos library in LAMMPS to v3.1
 2020-04-24 18:35:53 -04:00
Axel Kohlmeyer 4890c328d9
add comment to trigger jenkins rerun 2020-04-24 13:21:38 -04:00
Christoph Junghans 68dd6d0f19 cmake: move kim-api detection to cmake config 2020-04-23 09:20:38 -06:00
Christoph Junghans 623f03e322 cmake: add support for latte super-build 2020-04-22 14:21:34 -06:00
Axel Kohlmeyer 0f9d8efe69
state in external Kokkos error message the version 3.1 or later is required 2020-04-21 12:50:27 -04:00
Axel Kohlmeyer 8c54507371
forward Kokkos library variables from CMake configuration for LAMMPS to the downloaded Kokkos library build 2020-04-16 16:46:27 -04:00
Axel Kohlmeyer 850bee2331
update KOKKOS.cmake for Kokkos 3.1. no more patch needed. 2020-04-16 15:39:53 -04:00
Axel Kohlmeyer bc3fe80b28
Merge pull request #1997 from giacomofiorin/lepton-windows-defines 
Defines to build and link the Lepton library with MSVC
 2020-04-15 15:56:48 -04:00
Axel Kohlmeyer f5733ccd75
Merge pull request #1978 from evoyiatzis/class2_cs 
core-shell version of pair_style lj/class2/coul/long
 2020-04-14 22:59:46 -04:00
Axel Kohlmeyer 567147cf78
rename DEFAULT_PACKAGES to STANDARD_PACKAGES and ACCEL_PACKAGES to SUFFIX_PACKAGES for clarity 2020-04-14 22:37:39 -04:00
Axel Kohlmeyer e5842e9236
must handle CORESHELL as ACCEL_PACKAGE because of the dependency tracking 2020-04-14 22:34:07 -04:00
Axel Kohlmeyer 8daf0c56d2
Merge pull request #1996 from lammps/junghans_more_cmake_cleanup 
cmake: improve exported target
 2020-04-14 21:25:12 -04:00
Richard Berger 0afa9e60f9 Fix installation of lammps.py with CMake 
In CMake 3.10 the PythonInterp module defined PYTHON_EXECUTABLE.  Since CMake
3.12 the Python module defines Python_EXECUTABLE.

Since the rest of the code was using PYTHON_EXECUTABLE and expecting it to be
defined, no matter which version, in newer versions of CMake this would lead to
lammps.py not being installed at all.

This commit changes the LAMMPS CMake files to use the newer variable name and
sets Python_EXECUTABLE in older versions if needed.
 2020-04-14 17:45:49 -04:00
Giacomo Fiorin 250e3892f8 Add defines to build Lepton with MSVC and CMake 2020-04-14 17:40:50 -04:00
Christoph Junghans f5eb1c5b9d cmake: OpenMP dep is not public 2020-04-14 15:15:16 -06:00
Christoph Junghans dcbf9f7d17 cmake: improve exported target 2020-04-14 12:16:28 -06:00
Axel Kohlmeyer 7d71d5bfb3
Merge pull request #1981 from akohlmey/simplify_build_choices 
Simplify choices for building LAMMPS and add some howtos for CMake and getting stack traces
 2020-04-14 10:57:54 -04:00
Axel Kohlmeyer 4ded155cf2
simplify directory creation and copying of static content 2020-04-14 00:31:45 -04:00
Axel Kohlmeyer 872f15f2be
remove no longer needed include 2020-04-14 00:30:53 -04:00
Axel Kohlmeyer a3c5751faf
BUILD_LIB variable has been removed from CMake 2020-04-13 23:40:36 -04:00
Axel Kohlmeyer e09349bc91
update CMake documentation build for recent changes to the html doc build procedure 2020-04-13 22:41:49 -04:00
Axel Kohlmeyer c6fe20d93b
remove obsoleted file 2020-04-13 20:35:06 -04:00
Axel Kohlmeyer 74143a3d89
Merge branch 'master' into simplify_build_choices 2020-04-13 11:02:35 -04:00
Axel Kohlmeyer 4abff7b4d3
Merge pull request #1986 from akohlmey/correct-kokkos-docs 
Update docs and CMake scripts for Kokkos 3.0+
 2020-04-13 11:01:26 -04:00
Axel Kohlmeyer 8b1c6cb279
Merge branch 'omp4-compat' into correct-kokkos-docs 2020-04-12 01:44:47 -04:00
Axel Kohlmeyer 5542ad31dc
Merge branch 'master' into simplify_build_choices 
# Conflicts:
#	cmake/Modules/Packages/GPU.cmake
 2020-04-11 21:31:07 -04:00
Axel Kohlmeyer 3fa7265ff8
modernize CMake script code and add version tests for Clang and Intel to switch to OpenMP4 semantics 2020-04-11 18:35:37 -04:00
Axel Kohlmeyer b83840c2f8
Merge remote-tracking branch 'github/junghans-CMake-typo' into correct-kokkos-docs 2020-04-10 22:29:19 -04:00
Axel Kohlmeyer 9bf31a66fd
select compute capability 5.0 as default for Kokkos+CUDA preset. 2020-04-10 22:28:21 -04:00
Axel Kohlmeyer 340a2e719d
be verbose about automatically enabling Kokkos_ENABLE_CUDA_LAMBDA 2020-04-10 22:27:42 -04:00
Richard Berger d2c4ade697 Add HIP_USE_DEVICE_SORT CMake option 2020-04-10 18:22:43 -04:00
Richard Berger 4f8a1583b9 Restore --arch line removed during debugging 2020-04-10 14:25:46 -04:00
Richard Berger 195e453d17 Add HIP configuration output 2020-04-10 14:24:26 -04:00
Richard Berger b7a2b375c6 Add includes and linked libs for HIP_PLATFORM=nvcc 
Do not set CMAKE_CXX_COMPILER=hipcc in the NVCC case since it causes
all sorts of problems. Instead we use the regular host compiler and
set the necessary include and link paths.
 2020-04-10 12:45:39 -04:00
Axel Kohlmeyer df2ddcc98a
provide 3 presets for KOKKOS compilation: serial, openmp, cuda 2020-04-10 12:16:56 -04:00
Axel Kohlmeyer 28379e145f
set using C++11 w/o extensions globally. move KOKKOS only checks to KOKKOS.cmake 2020-04-10 12:16:24 -04:00
Axel Kohlmeyer 469a4f15b7
some tweaks to simplify building the KOKKOS package and to enforce consistent behavior 2020-04-09 22:51:52 -04:00
Axel Kohlmeyer e39faf4f48
handle change in capitalization of Kokkos variables after upgrade to v3.0 2020-04-09 22:30:48 -04:00
Axel Kohlmeyer 2becc27aa4
remove a few more BUILD_LIB uses 2020-04-09 21:24:00 -04:00
Axel Kohlmeyer 16fa45fef3
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 17:59:53 -04:00
Christoph Junghans 3c0dae3bc5 cmake: fix install error for shared libs 2020-04-09 14:05:48 -06:00
Axel Kohlmeyer bd7a906838
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 15:27:30 -04:00
Christoph Junghans 874ef6afc1 cmake: add error when trying to install downloaded libs 2020-04-09 12:36:57 -06:00
Richard Berger 6381940b9a Attempt to get ROCm CUDA working with CMake 2020-04-09 13:53:41 -04:00
Axel Kohlmeyer 07d31f4643
remove LAMMPS_LIB_SUFFIX variable and use LAMMPS_MACHINE instead. 
we are now always building the executable and the library and thus they should have a consistent suffix or none.
 2020-04-09 10:42:11 -04:00
Axel Kohlmeyer 69a38115ce
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 09:44:12 -04:00
Christoph Junghans 8dfc6cdef4 Testing.cmake: some clean up 2020-04-09 07:40:17 -06:00
Christoph Junghans d6aede2549 LAMMPSConfig.cmake: fixed for disabled PKG_SPACE 2020-04-09 07:27:27 -06:00
Axel Kohlmeyer 32eeffe84d
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 08:57:42 -04:00
Christoph Junghans ed0971d663
cmake: fix a typo 2020-04-09 05:44:57 -06:00
Michael Lamparski 0fa6472c51
Merge branch 'master' into omp4-compat 2020-04-08 23:13:05 -04:00
Axel Kohlmeyer f3a280a9f4
fix typo 2020-04-08 18:49:16 -04:00
Axel Kohlmeyer e5b521e011
remove BUILD_EXE and BUILD_LIB options from CMake files. we always build both. 2020-04-08 18:31:46 -04:00
Richard Berger 1c94415d1f Remove whitespace 2020-04-08 13:57:12 -04:00
Richard Berger 438ee4d75b Merge remote-tracking branch 'origin/master' into gpu_hip 2020-04-08 13:49:41 -04:00
Axel Kohlmeyer 459c1bbf63
Merge branch 'master' into cmake_clean_up 2020-04-07 16:17:33 -04:00
Christoph Junghans 4b6dcb3452 LAMMPSConfig.cmake.in: add support for some more packages 2020-04-06 14:51:44 -06:00
Christoph Junghans 5da96f4574 LAMMPSConfig.cmake: add support for PKG_USER-SCAFACOS and PKG_PYTHON 2020-04-06 12:10:39 -06:00
Christoph Junghans 6c8161b2a3 cmake: remove wrongly added warning about downloading 2020-04-06 12:10:00 -06:00
Christoph Junghans 73aeb74c2a LAMMPSConfig: more fixes for static liblammps 2020-04-05 20:51:02 -06:00
Christoph Junghans 2d92d8f8c6 LAMMPSConfig.cmake: fix linking against FFTW3 2020-04-05 20:06:56 -06:00
Christoph Junghans f0817321f9 LAMMPSConfig.cmake.in: improve static lib case 2020-04-05 19:52:28 -06:00
Christoph Junghans d8402b6249 KIM.cmake: doesn't require MPI 2020-04-05 19:24:12 -06:00
Christoph Junghans b9c747b680 KIM.cmake: indentation 2020-04-05 19:01:17 -06:00
Christoph Junghans d568fea7c3 cmake: derive LAMMPS_API_DEFINES from lammps target properties 2020-04-05 18:58:16 -06:00
Christoph Junghans 1b87ce04ee cmake: fix a typo 2020-04-05 15:40:15 -06:00
Christoph Junghans ac393ca38d GPU.cmake: use OpenCL imported target 2020-04-05 15:37:17 -06:00
Christoph Junghans a77166379b cmake: remove old comment 2020-04-05 15:23:23 -06:00
Christoph Junghans 6b199f502c cmake: add error for downloading with <=cmake-3.11 2020-04-05 15:14:30 -06:00
Christoph Junghans 9003553384 cmake: move OpenCL handling under Windows in GPU.cmake 2020-04-05 15:12:40 -06:00
Christoph Junghans e18439f387 cmake: make more include files consistent 2020-04-05 15:03:25 -06:00
Christoph Junghans 1988a2a725 cmake: make USER-H5MD.cmake consistent 2020-04-05 14:58:54 -06:00
Christoph Junghans 9aa6d04997 cmake: move if(PKG_) out of cmake file 2020-04-05 14:57:06 -06:00
Christoph Junghans 5411ae698f KSPACE.cmake: use MKL imported target 2020-04-05 14:39:13 -06:00
Christoph Junghans e8317b2f6b cmake: don't use PythonInterp on new cmake 2020-04-05 11:53:43 -06:00
Christoph Junghans 909b2dcff8 PYTHON.cmake: don't use PythonLibs on new cmake 2020-04-05 11:43:54 -06:00
Christoph Junghans 6f5fcd66ac cmake: check flags in CMAKE_TUNE_FLAGS 2020-04-05 08:58:34 -06:00
Axel Kohlmeyer 4e0eb0c501
no more need to set compiler flags for intel compiler in preset 2020-04-03 21:24:45 -04:00
Christoph Junghans 5c0e8a6b0d cmake: add options to summary 2020-04-03 15:24:11 -06:00
Christoph Junghans c54bb316b8 USER-INTEL.cmake: remove duplicated injection of GNU flags 2020-04-03 14:25:43 -06:00
Christoph Junghans 1daa4ce374 USER-INTEL.cmake: add_compile_options -> target_compile_options 2020-04-03 14:24:27 -06:00
Christoph Junghans 9df26bca55 cmake: export lmp executable as well 2020-04-03 13:39:28 -06:00
Christoph Junghans cab260f3ab cmake: fix mpi default on Windows 2020-04-03 09:57:14 -06:00
Christoph Junghans b83c98db14 USER-INTEL.cmake: clean up, create imported targets 2020-04-03 09:50:28 -06:00
Christoph Junghans a2353dfc50 cmake: removed unused FindTBB.cmake 2020-04-03 09:25:09 -06:00
Christoph Junghans bdc83020f0 cmake:LAMMPS::MPI -> MPI::MPI_CXX 2020-04-03 09:24:47 -06:00
Axel Kohlmeyer 8bcdc86d0f
properly pass --enable-stdcall-fixup when linking on windows with mingw cross-compiler 2020-04-03 10:16:20 -04:00
Christoph Junghans 2df524d782 USER-INTEL.cmake: fix TBB_MALLOC warning 2020-04-03 07:23:03 -06:00
Richard Berger 1e224611ca Add preliminary CMake support to GPU HIP port 2020-04-02 17:59:45 -04:00
Richard Berger 1ec91bc214 Add CMake function GenerateBinaryHeader to replace xxd steps 2020-04-02 14:22:04 -04:00
Christoph Junghans 9e563da3eb USER-PLUMED.cmake: use imported targets 2020-04-02 11:38:18 -06:00
Christoph Junghans a4a4562b03 KIM.cmake: remove _KIM_LIBDIR workaround 2020-04-01 11:56:34 -06:00
Christoph Junghans 0358e9c4c9 KIM.cmake: switch to imported targets 2020-04-01 11:46:01 -06:00
Christoph Junghans e5c5645520 MSCG.cmake: create imported target for downloaded mscg 2020-04-01 10:36:07 -06:00